(5Z)-5-({2-[(3R)-3-aminopiperidin-1-yl]-3-phenylphenyl}methylidene)-1,3-thiazolidine-2,4-dione

• ChemBase ID: 313239
• Molecular Formular: C21H21N3O2S
• Molecular Mass: 379.47534
• Monoisotopic Mass: 379.13544793
• SMILES: c1ccc(c(c1/C=C\1/C(=O)NC(=O)S1)N1C[C@@H](CCC1)N)c1ccccc1
• Canonical SMILES: N[C@@H]1CCCN(C1)c1c(cccc1c1ccccc1)/C=C/1\SC(=O)NC1=O
• InChI: InChI=1S/C21H21N3O2S/c22-16-9-5-11-24(13-16)19-15(12-18-20(25)23-21(26)27-18)8-4-10-17(19)14-6-2-1-3-7-14/h1-4,6-8,10,12,16H,5,9,11,13,22H2,(H,23,25,26)/b18-12-/t16-/m1/s1
• InChIKey: MCUJKPPARUPFJM-UWCCDQBKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5Z)-5-({2-[(3R)-3-aminopiperidin-1-yl]-3-phenylphenyl}methylidene)-1,3-thiazolidine-2,4-dione
• IUPAC Traditional name: (5Z)-5-({2-[(3R)-3-aminopiperidin-1-yl]-3-phenylphenyl}methylidene)-1,3-thiazolidine-2,4-dione
• Synonyms: AZD1208

Database IDs

• CAS Number: 1204144-28-4

CALCULATED PROPERTIES

• Acid pKa: 7.8974833
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.28102663
• LogD (pH = 7.4): 1.084956
• Log P: 1.5963908
• Molar Refractivity: 110.9468 cm^3
• Polarizability: 43.29534 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: Pim

Product Information

• Salt Data: Free Base